Molecule card · MolClass #47307
22408894
22408894: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22408894Mitochondrial Fusion · compound_name
- MolClass ID
- 47307
- InChIKey
- ZREUGGCEXHHQMO-XDHOZWIPSA-N
- Canonical SMILES
- CC1CCc3c(C1)cc(C(=O)NN=C(C)c2cccnc2)s3
- Standard InChI
- InChI=1S/C17H19N3OS/c1-11-5-6-15-14(8-11)9-16(22-15)17(21)20-19-12(2)13-4-3-7-18-10-13/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,20,21)/b19-12+
- Stored Murcko scaffold
- n1cccc(c1)C=NN[CH]c2sc3c(c2)CCCC3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.098
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 22408894